methyl 5-bromo-2-methyl-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 51248
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: c1(c2c(nc(o2)C)cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1oc(n2)C
• InChI: InChI=1S/C10H8BrNO3/c1-5-12-8-4-6(11)3-7(9(8)15-5)10(13)14-2/h3-4H,1-2H3
• InChIKey: MVPHFLJLVCCXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methyl-1,3-benzoxazole-7-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-methyl-1,3-benzoxazole-7-carboxylate
• Synonyms: Methyl 5-bromo-2-methyl-1,3-benzoxazole-7-carboxylate; 5-Bromo-7-(methoxycarbonyl)-2-methyl-1,3-benzoxazole; Methyl 5-bromo-2-methyl-1,3-benzoxazole-7-carboxylate 95+%

Database IDs

• CAS Number: 1221792-65-9
• MDL Number: MFCD16140295
• PubChem SID: 162056011
• PubChem CID: 49757517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2151592
• LogD (pH = 7.4): 2.2151597
• Log P: 2.2151597
• Molar Refractivity: 56.8119 cm^3
• Polarizability: 22.889446 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%